N-[1-(7-{[4-(benzyloxy)phenyl]methyl}-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)ethyl]cyclopropanecarboxamide

• ChemBase编号: 418185
• 分子式: C26H31N5O2
• 平均质量: 445.55664
• 单一同位素质量: 445.24777526
• SMILES: c1(n2c(nn1)CCN(CC2)Cc1ccc(OCc2ccccc2)cc1)C(NC(=O)C1CC1)C
• Canonical SMILES: O=C(C1CC1)NC(c1nnc2n1CCN(CC2)Cc1ccc(cc1)OCc1ccccc1)C
• InChI: InChI=1S/C26H31N5O2/c1-19(27-26(32)22-9-10-22)25-29-28-24-13-14-30(15-16-31(24)25)17-20-7-11-23(12-8-20)33-18-21-5-3-2-4-6-21/h2-8,11-12,19,22H,9-10,13-18H2,1H3,(H,27,32)
• InChIKey: SLWNOHBTQQILME-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(7-{[4-(benzyloxy)phenyl]methyl}-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)ethyl]cyclopropanecarboxamide
• IUPAC传统名: N-[1-(7-{[4-(benzyloxy)phenyl]methyl}-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)ethyl]cyclopropanecarboxamide
• 别名: N-(1-{7-[4-(benzyloxy)benzyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 12.932751
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.4249566
• LogD (pH = 7.4): 2.1846719
• Log P: 2.855668
• 摩尔折射率: 129.5515 cm^3
• 极化性: 49.334908 Å^3
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.75
• LOG S: -4.88
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 8